Materials Data on V9Ga4Fe3 by Materials Project

Abstract

V9Fe3Ga4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to eight V, two equivalent Fe, and four Ga atoms. There are a spread of V–V bond distances ranging from 2.34–2.90 Å. Both V–Fe bond lengths are 2.88 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) V–Ga bond lengths. In the second V site, V is bonded in a 6-coordinate geometry to seven V, three Fe, and four Ga atoms. There are a spread of V–V bond distances ranging from 2.33–2.91 Å. There are a spread of V–Fe bond distances ranging from 2.85–2.88 Å. There are a spread of V–Ga bond distances ranging from 2.62–2.64 Å. In the third V site, V is bonded in a 6-coordinate geometry to seven V, three Fe, and four Ga atoms. There are a spread of V–V bond distances ranging from 2.33–2.90 Å. There are a spread of V–Fe bond distances ranging from 2.86–2.89 Å. There are a spread of V–Ga bond distances ranging from 2.61–2.64 Å. In the fourth V site, V is bonded in a 2-coordinate geometry to six V, two Fe, and four Ga atoms. Both V–V bond lengths are 2.83 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) V–Fe bond lengths. There are a spread of V–Ga bond distances ranging from 2.61–2.63 Å. In the fifth V site, V is bonded in a 2-coordinate geometry to eight V, two Fe, and four Ga atoms. Both V–V bond lengths are 2.87 Å. There are one shorter (2.36 Å) and one longer (2.38 Å) V–Fe bond lengths. There are three shorter (2.63 Å) and one longer (2.64 Å) V–Ga bond lengths. In the sixth V site, V is bonded in a 2-coordinate geometry to six V, four Fe, and four Ga atoms. There are a spread of V–Fe bond distances ranging from 2.32–2.85 Å. There are a spread of V–Ga bond distances ranging from 2.59–2.64 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to eight V, two equivalent Fe, and four Ga atoms. Both V–Fe bond lengths are 2.87 Å. There are a spread of V–Ga bond distances ranging from 2.61–2.67 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted linear geometry to ten V and four Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.61–2.64 Å. In the second Fe site, Fe is bonded in a distorted linear geometry to eight V and four Ga atoms. There are three shorter (2.60 Å) and one longer (2.64 Å) Fe–Ga bond lengths. In the third Fe site, Fe is bonded in a distorted linear geometry to six V and four Ga atoms. There are three shorter (2.60 Å) and one longer (2.62 Å) Fe–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to nine V and three Fe atoms to form GaV9Fe3 cuboctahedra that share edges with six GaV9Fe3 cuboctahedra and faces with eight GaV8Fe4 cuboctahedra. In the second Ga site, Ga is bonded to nine V and three Fe atoms to form GaV9Fe3 cuboctahedra that share edges with six GaV9Fe3 cuboctahedra and faces with eight GaV8Fe4 cuboctahedra. In the third Ga site, Ga is bonded to eight V and four Fe atoms to form GaV8Fe4 cuboctahedra that share edges with six GaV8Fe4 cuboctahedra and faces with eight GaV9Fe3 cuboctahedra. In the fourth Ga site, Ga is bonded to ten V and two equivalent Fe atoms to form GaV10Fe2 cuboctahedra that share edges with six GaV8Fe4 cuboctahedra and faces with eight GaV9Fe3 cuboctahedra.